2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N,N-dimethylacetamide

• ChemBase ID: 190832
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N(C)C
• InChI: InChI=1S/C21H21NO5/c1-13-18(26-12-19(23)22(2)3)10-9-16-17(11-20(24)27-21(13)16)14-5-7-15(25-4)8-6-14/h5-11H,12H2,1-4H3
• InChIKey: CUNSZDNQOXOFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}-N,N-dimethylacetamide

Database IDs

• PubChem SID: 164246742
• PubChem CID: 1072479

CALCULATED PROPERTIES

• Acid pKa: 16.648481
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5330298
• LogD (pH = 7.4): 2.5330298
• Log P: 2.5330298
• Molar Refractivity: 110.7691 cm^3
• Polarizability: 38.824184 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds